calculation c 1-3,5,7,9-10,12-13,15,21-23,25,27,29-30,32-33,35 h 4,8,11,14,16,18-20,24,28,31,34,36,38-40 n 6,17,26,37 dft b3-lyp m3 c h n def2-SVP def2-SVP def2-SVP 3s2p1d 2s1p 3s2p1d 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1844,-2.0413,-1.4999;-2.5584,-2.0252,-1.7479;1.7018,-1.487,-.8656;3.8113,-1.2386,-1.2623;.7332,-1.7656,.1117;-3.4763,-1.761,-.8154;3.0521,-1.4839,-.5122;-1.3993,-1.2441,1.7944;-3.0362,-1.5036,.4197;1.2038,-2.0339,1.4073;.5132,-2.2836,2.2146;-1.6859,-1.498,.7732;2.5777,-2.009,1.6553;-2.9321,-2.2418,-2.7558;-.7156,-1.7702,-.2042;-3.797,-1.2633,1.1698;3.4938,-1.7387,.7228;-.4922,-2.2865,-2.3072;2.9528,-2.2234,2.6632;1.4135,-1.2347,-1.8868; c h n 20 16 4 24 7 24 14 5 14 def2-SVP def2-SVP def2-SVP [3s2p1d|7s4p1d] [2s1p|4s1p] [3s2p1d|7s4p1d] c1 c1(z) 0.00189607 0.54105716 -0.04389769 0.00189636 0.54105765 -0.04389720 calculation 2024-04-14T23:22:14.444 -989.5282674481 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1844,-2.0413,-1.4999;-2.5584,-2.0252,-1.7479;1.7018,-1.487,-.8656;3.8113,-1.2386,-1.2623;.7332,-1.7656,.1117;-3.4763,-1.761,-.8154;3.0521,-1.4839,-.5122;-1.3993,-1.2441,1.7944;-3.0362,-1.5036,.4197;1.2038,-2.0339,1.4073;.5132,-2.2836,2.2146;-1.6859,-1.498,.7732;2.5777,-2.009,1.6553;-2.9321,-2.2418,-2.7558;-.7156,-1.7702,-.2042;-3.797,-1.2633,1.1698;3.4938,-1.7387,.7228;-.4922,-2.2865,-2.3072;2.9528,-2.2234,2.6632;1.4135,-1.2347,-1.8868; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26591 -0.26070 -0.26051 -0.26019 -0.25948 -0.07163 -0.06689 -0.03349 -0.03228 -0.02307 -7.2359 -7.0940 -7.0889 -7.0801 -7.0608 -1.9491 -1.8201 -0.9113 -0.8783 -0.6277 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164.000000 -164.000000 -0.000000 0.311003 -0.308456 0.002547 88.733454 -88.733420 0.000034 -7.199141 7.199137 -0.000003 0.0065 -108.087670 33.715017 3349.281467 -3477.641100 -128.359633 2536.710540 -2643.069468 -106.358929 814.663676 -904.208124 -89.544448 1.497724 -1.566350 -0.068626 -0.042093 0.040855 -0.001238 23.657342 -23.661069 -0.003727 a 1-82